MMsINC Database Search


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MMsINC code: MMs03553521

Type: Neutral
Formula: C₂₃H₂₁FN₃O+

SMILES:

Fc1ccccc1C[n+]1c2c([nH]c1CNC(=O)Cc1ccccc1)cccc2

InChI:

InChI=1/C23H20FN3O/c24-19-11-5-4-10-18(19)16-27-21-13-7-6-12-20(21)26-22(27)15-25-23(28)14-17-8-2-1-3-9-17/h1-13H,14-16H2,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8606 kcal/mol

Physical Properties
Molecular Weight: 374.439 g/mol	logS: -5.5444	SlogP: 4.03447	Reactive groups: 0

Topological Properties
Globularity: 0.0659214	Sterimol/B1: 3.39576	Sterimol/B2: 3.62726	Sterimol/B3: 5.66908
Sterimol/B4: 6.3593	Sterimol/L: 17.4919

Surface and Volume Properties
Accessible surface: 646.906	Positive charged surface: 394.889	Negative charged surface: 252.017	Volume: 364.25
Hydrophobic surface: 555.174	Hydrophilic surface: 91.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.